4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride

C14H20Cl2FN3O — CID 171301037

IUPAC4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
SMILESCC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O.2ClH/c1-2-12(18-7-5-17-6-8-18)13-10(9-16)3-4-11(15)14(13)19;;/h3-4,12,17,19H,2,5-8H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyQCINNOCSSFKROZ-CURYUGHLSA-N
MW336.24 g/mol
LogP2.60
Rot. Bonds3

About 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride

4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride (PubChem CID 171301037) has the molecular formula C14H20Cl2FN3O and a molecular weight of 336.24 g/mol. Its IUPAC name is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
PubChem CID171301037
Molecular FormulaC14H20Cl2FN3O
Molecular Weight336.24 g/mol
Exact Mass335.10
IUPAC Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
SMILESCC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O.2ClH/c1-2-12(18-7-5-17-6-8-18)13-10(9-16)3-4-11(15)14(13)19;;/h3-4,12,17,19H,2,5-8H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyQCINNOCSSFKROZ-CURYUGHLSA-N
XLogP2.60
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171301062
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 171301034
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299477
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride
CID 171299145
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride (CID 171301037) is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride is CC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
The InChIKey is QCINNOCSSFKROZ-CURYUGHLSA-N. The full InChI is InChI=1S/C14H18FN3O.2ClH/c1-2-12(18-7-5-17-6-8-18)13-10(9-16)3-4-11(15)14(13)19;;/h3-4,12,17,19H,2,5-8H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride has a molecular weight of 336.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171301037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).